REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1sqb_1_E DATA FIRST_RESID 1 DATA SEQUENCE SHTDIKVPDF SDYRRPEVLD STKSSKESSE ARKGFSYLVT ATTTVGVAYA DATA SEQUENCE AKNVVSQFVS SMSASADVLA MSKIEIKLSD IPEGKNMAFK WRGKPLFVRH DATA SEQUENCE RTKKEIDQEA AVEVSQLRDP QHDLERVKKP EWVILIGVCT HLGcVPIANA DATA SEQUENCE GDFGGYYCPc HGSHYDASGR IRKGPAPLNL EVPSYEFTSD DMVIVG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.608 174.600 0.013 0.000 1.055 1 S CA 0.000 58.191 58.200 -0.014 0.000 1.107 1 S CB 0.000 63.218 63.200 0.031 0.000 0.593 2 H N 1.301 120.374 119.070 0.005 0.000 2.555 2 H HA 0.155 4.711 4.556 -0.000 0.000 0.269 2 H C 1.457 176.789 175.328 0.007 0.000 0.988 2 H CA 1.633 57.685 56.048 0.006 0.000 1.178 2 H CB -0.641 29.124 29.762 0.006 0.000 1.373 2 H HN 0.491 nan 8.280 nan 0.000 0.588 3 T N -1.652 112.646 114.554 -0.426 0.000 3.113 3 T HA -0.040 4.310 4.350 -0.000 0.000 0.256 3 T C 1.041 175.668 174.700 -0.123 0.000 1.131 3 T CA 0.444 62.356 62.100 -0.314 0.000 1.074 3 T CB 0.041 68.725 68.868 -0.307 0.000 0.944 3 T HN 0.184 nan 8.240 nan 0.000 0.516 4 D N 1.689 122.044 120.400 -0.074 0.000 2.183 4 D HA 0.077 4.717 4.640 -0.000 0.000 0.203 4 D C 0.733 177.027 176.300 -0.010 0.000 0.969 4 D CA 0.316 54.297 54.000 -0.030 0.000 0.842 4 D CB -0.306 40.486 40.800 -0.014 0.000 0.957 4 D HN 0.447 nan 8.370 nan 0.000 0.484 5 I N 2.019 122.591 120.570 0.003 0.000 2.849 5 I HA -0.110 4.060 4.170 -0.000 0.000 0.288 5 I C 0.973 177.105 176.117 0.024 0.000 1.156 5 I CA 0.577 61.893 61.300 0.027 0.000 1.394 5 I CB -0.140 37.894 38.000 0.057 0.000 1.462 5 I HN -0.266 nan 8.210 nan 0.000 0.587 6 K N 5.424 125.838 120.400 0.024 0.000 2.123 6 K HA 0.473 4.793 4.320 -0.000 0.000 0.259 6 K C -0.763 175.867 176.600 0.050 0.000 0.960 6 K CA -0.731 55.575 56.287 0.031 0.000 0.872 6 K CB 1.652 34.166 32.500 0.022 0.000 1.079 6 K HN 0.194 nan 8.250 nan 0.000 0.440 7 V N 5.373 125.330 119.914 0.071 0.000 2.508 7 V HA 0.121 4.241 4.120 -0.000 0.000 0.281 7 V C -1.938 174.232 176.094 0.125 0.000 1.041 7 V CA -1.419 60.953 62.300 0.120 0.000 1.016 7 V CB 0.460 32.370 31.823 0.144 0.000 0.984 7 V HN 0.781 nan 8.190 nan 0.000 0.478 8 P HA 0.034 nan 4.420 nan 0.000 0.266 8 P C -0.387 176.911 177.300 -0.004 0.000 1.193 8 P CA -0.137 62.954 63.100 -0.016 0.000 0.770 8 P CB 0.280 31.892 31.700 -0.145 0.000 0.836 9 D N 0.750 121.129 120.400 -0.034 0.000 2.401 9 D HA 0.019 4.659 4.640 -0.000 0.000 0.254 9 D C -0.277 176.003 176.300 -0.034 0.000 1.192 9 D CA 0.335 54.351 54.000 0.026 0.000 0.885 9 D CB -0.049 40.759 40.800 0.013 0.000 1.147 9 D HN 0.211 nan 8.370 nan 0.000 0.478 10 F N 1.944 121.944 119.950 0.082 0.000 2.653 10 F HA 0.140 4.667 4.527 -0.000 0.000 0.304 10 F C 2.206 178.087 175.800 0.135 0.000 1.092 10 F CA -0.267 57.818 58.000 0.142 0.000 1.279 10 F CB 0.364 39.417 39.000 0.088 0.000 1.044 10 F HN 0.346 nan 8.300 nan 0.000 0.564 11 S N -0.107 115.715 115.700 0.204 0.000 2.419 11 S HA -0.253 4.217 4.470 -0.000 0.000 0.235 11 S C 1.613 176.250 174.600 0.062 0.000 1.019 11 S CA 1.664 59.931 58.200 0.112 0.000 0.982 11 S CB -0.288 62.947 63.200 0.058 0.000 0.789 11 S HN 0.427 nan 8.310 nan 0.000 0.490 12 D N -0.403 120.010 120.400 0.021 0.000 2.144 12 D HA -0.085 4.555 4.640 -0.000 0.000 0.199 12 D C 1.143 177.310 176.300 -0.223 0.000 0.984 12 D CA 1.124 55.031 54.000 -0.154 0.000 0.834 12 D CB 0.017 40.635 40.800 -0.304 0.000 0.955 12 D HN 0.518 nan 8.370 nan 0.000 0.465 13 Y N -0.638 119.711 120.300 0.081 0.000 2.458 13 Y HA 0.304 4.854 4.550 -0.000 0.000 0.254 13 Y C 0.738 176.688 175.900 0.084 0.000 1.120 13 Y CA -0.317 57.844 58.100 0.102 0.000 1.282 13 Y CB 0.291 38.864 38.460 0.188 0.000 1.109 13 Y HN -0.330 nan 8.280 nan 0.000 0.526 14 R N 1.770 122.398 120.500 0.214 0.000 2.537 14 R HA 0.114 4.454 4.340 -0.000 0.000 0.280 14 R C 0.111 176.443 176.300 0.054 0.000 1.058 14 R CA -0.126 56.047 56.100 0.121 0.000 1.057 14 R CB 0.407 30.768 30.300 0.102 0.000 0.973 14 R HN 0.125 nan 8.270 nan 0.000 0.438 15 R N 4.531 125.045 120.500 0.023 0.000 2.623 15 R HA -0.018 4.322 4.340 -0.000 0.000 0.271 15 R C -1.671 174.614 176.300 -0.025 0.000 1.043 15 R CA -1.251 54.836 56.100 -0.021 0.000 1.083 15 R CB 0.113 30.387 30.300 -0.043 0.000 0.974 15 R HN 0.515 nan 8.270 nan 0.000 0.436 16 P HA -0.170 nan 4.420 nan 0.000 0.217 16 P C 0.212 177.494 177.300 -0.031 0.000 1.148 16 P CA 1.348 64.426 63.100 -0.037 0.000 0.828 16 P CB 0.249 31.917 31.700 -0.052 0.000 0.783 17 E N -1.272 118.905 120.200 -0.039 0.000 2.427 17 E HA -0.029 4.321 4.350 -0.000 0.000 0.196 17 E C 0.956 177.544 176.600 -0.019 0.000 1.028 17 E CA 0.552 56.934 56.400 -0.030 0.000 0.864 17 E CB -0.268 29.409 29.700 -0.038 0.000 0.813 17 E HN 0.127 nan 8.360 nan 0.000 0.514 18 V N 0.673 120.578 119.914 -0.015 0.000 3.214 18 V HA 0.133 4.253 4.120 -0.000 0.000 0.330 18 V C 1.257 177.355 176.094 0.007 0.000 1.403 18 V CA 0.130 62.427 62.300 -0.006 0.000 1.143 18 V CB -0.207 31.612 31.823 -0.007 0.000 1.098 18 V HN 0.232 nan 8.190 nan 0.000 0.463 19 L N -0.884 120.342 121.223 0.005 0.000 2.162 19 L HA 0.167 4.507 4.340 -0.000 0.000 0.205 19 L C 1.066 177.943 176.870 0.012 0.000 1.086 19 L CA 0.924 55.772 54.840 0.012 0.000 0.778 19 L CB 0.102 42.164 42.059 0.004 0.000 0.928 19 L HN 0.332 nan 8.230 nan 0.000 0.446 20 D N -0.525 119.879 120.400 0.005 0.000 2.312 20 D HA 0.041 4.681 4.640 -0.000 0.000 0.252 20 D C 0.859 177.164 176.300 0.007 0.000 1.150 20 D CA 0.211 54.214 54.000 0.005 0.000 0.870 20 D CB 1.952 42.752 40.800 0.000 0.000 1.153 20 D HN -0.109 nan 8.370 nan 0.000 0.457 21 S N 1.561 117.266 115.700 0.010 0.000 2.406 21 S HA -0.103 4.367 4.470 -0.000 0.000 0.228 21 S C 1.826 176.430 174.600 0.006 0.000 1.020 21 S CA 1.020 59.226 58.200 0.010 0.000 0.965 21 S CB 0.193 63.401 63.200 0.013 0.000 0.798 21 S HN 0.594 nan 8.310 nan 0.000 0.488 22 T N 1.053 115.610 114.554 0.004 0.000 2.904 22 T HA -0.011 4.339 4.350 -0.000 0.000 0.267 22 T C 0.894 175.595 174.700 0.001 0.000 1.059 22 T CA 0.841 62.942 62.100 0.003 0.000 1.137 22 T CB -0.059 68.810 68.868 0.002 0.000 0.879 22 T HN 0.241 nan 8.240 nan 0.000 0.467 23 K N 2.395 122.795 120.400 0.001 0.000 2.258 23 K HA 0.316 4.636 4.320 -0.000 0.000 0.284 23 K C 0.016 176.615 176.600 -0.001 0.000 1.051 23 K CA -0.210 56.076 56.287 -0.001 0.000 0.923 23 K CB 0.808 33.307 32.500 -0.002 0.000 1.046 23 K HN 0.004 nan 8.250 nan 0.000 0.474 24 S N 2.682 118.381 115.700 -0.001 0.000 2.549 24 S HA 0.000 4.470 4.470 -0.000 0.000 0.286 24 S C 0.726 175.324 174.600 -0.004 0.000 1.314 24 S CA -0.260 57.939 58.200 -0.002 0.000 1.062 24 S CB 0.649 63.848 63.200 -0.001 0.000 0.865 24 S HN 0.746 nan 8.310 nan 0.000 0.498 25 S N 4.201 119.898 115.700 -0.005 0.000 2.481 25 S HA 0.011 4.481 4.470 -0.000 0.000 0.231 25 S C 1.825 176.421 174.600 -0.006 0.000 0.996 25 S CA 0.305 58.501 58.200 -0.008 0.000 0.942 25 S CB -0.039 63.153 63.200 -0.012 0.000 0.768 25 S HN 0.648 nan 8.310 nan 0.000 0.520 26 K N 1.438 121.836 120.400 -0.003 0.000 2.147 26 K HA -0.055 4.265 4.320 -0.000 0.000 0.205 26 K C 1.456 178.058 176.600 0.002 0.000 1.049 26 K CA 0.842 57.129 56.287 0.001 0.000 0.936 26 K CB -0.247 32.255 32.500 0.002 0.000 0.722 26 K HN 0.429 nan 8.250 nan 0.000 0.446 27 E N 0.579 120.779 120.200 0.001 0.000 2.409 27 E HA -0.078 4.272 4.350 -0.000 0.000 0.198 27 E C 1.446 178.046 176.600 0.000 0.000 1.024 27 E CA 0.940 57.341 56.400 0.001 0.000 0.861 27 E CB 0.043 29.743 29.700 -0.000 0.000 0.788 27 E HN 0.359 nan 8.360 nan 0.000 0.521 28 S N -0.880 114.819 115.700 -0.002 0.000 2.733 28 S HA 0.044 4.514 4.470 -0.000 0.000 0.247 28 S C 1.765 176.363 174.600 -0.003 0.000 1.043 28 S CA 0.307 58.504 58.200 -0.005 0.000 1.066 28 S CB 0.203 63.394 63.200 -0.014 0.000 1.045 28 S HN 0.137 nan 8.310 nan 0.000 0.586 29 S N 2.656 118.356 115.700 0.000 0.000 2.382 29 S HA -0.156 4.314 4.470 -0.000 0.000 0.228 29 S C 1.662 176.270 174.600 0.013 0.000 1.027 29 S CA 1.100 59.302 58.200 0.002 0.000 0.991 29 S CB -0.601 62.603 63.200 0.006 0.000 0.823 29 S HN 0.614 nan 8.310 nan 0.000 0.469 30 E N 2.023 122.237 120.200 0.023 0.000 2.047 30 E HA -0.020 4.330 4.350 -0.000 0.000 0.191 30 E C 2.549 179.176 176.600 0.044 0.000 0.987 30 E CA 1.133 57.557 56.400 0.040 0.000 0.799 30 E CB -0.554 29.168 29.700 0.037 0.000 0.752 30 E HN 0.705 nan 8.360 nan 0.000 0.449 31 A N 1.555 124.395 122.820 0.033 0.000 1.972 31 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 31 A C 2.154 179.769 177.584 0.052 0.000 1.169 31 A CA 1.260 53.322 52.037 0.042 0.000 0.635 31 A CB -0.319 18.693 19.000 0.019 0.000 0.810 31 A HN 0.052 nan 8.150 nan 0.000 0.446 32 R N -0.619 119.893 120.500 0.020 0.000 2.062 32 R HA 0.028 4.368 4.340 -0.000 0.000 0.226 32 R C 2.188 178.480 176.300 -0.013 0.000 1.125 32 R CA 1.409 57.516 56.100 0.012 0.000 0.966 32 R CB -0.188 30.098 30.300 -0.022 0.000 0.861 32 R HN 0.434 nan 8.270 nan 0.000 0.433 33 K N -0.299 120.058 120.400 -0.072 0.000 2.057 33 K HA -0.076 4.244 4.320 -0.000 0.000 0.207 33 K C 2.060 178.562 176.600 -0.163 0.000 1.049 33 K CA 1.395 57.536 56.287 -0.243 0.000 0.931 33 K CB -0.296 32.159 32.500 -0.075 0.000 0.714 33 K HN 0.284 nan 8.250 nan 0.000 0.440 34 G N 0.980 109.807 108.800 0.045 0.000 2.491 34 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.218 34 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.218 34 G C 1.355 176.319 174.900 0.107 0.000 1.180 34 G CA 0.870 46.037 45.100 0.112 0.000 0.774 34 G HN 0.290 nan 8.290 nan 0.000 0.562 35 F N 1.895 121.826 119.950 -0.033 0.000 2.051 35 F HA -0.076 4.451 4.527 -0.000 0.000 0.296 35 F C 2.953 178.727 175.800 -0.043 0.000 1.122 35 F CA 2.056 60.039 58.000 -0.030 0.000 1.201 35 F CB -0.439 38.539 39.000 -0.036 0.000 0.978 35 F HN 0.150 nan 8.300 nan 0.000 0.472 36 S N -0.799 114.863 115.700 -0.063 0.000 2.383 36 S HA -0.198 4.272 4.470 -0.000 0.000 0.229 36 S C 1.740 176.236 174.600 -0.174 0.000 1.030 36 S CA 1.313 59.394 58.200 -0.198 0.000 1.002 36 S CB -0.554 62.526 63.200 -0.201 0.000 0.829 36 S HN 0.465 nan 8.310 nan 0.000 0.467 37 Y N 0.513 120.776 120.300 -0.063 0.000 2.337 37 Y HA 0.167 4.717 4.550 -0.000 0.000 0.293 37 Y C 1.976 177.823 175.900 -0.089 0.000 1.123 37 Y CA -0.441 57.623 58.100 -0.059 0.000 1.201 37 Y CB -0.788 37.657 38.460 -0.024 0.000 1.011 37 Y HN 0.173 nan 8.280 nan 0.000 0.545 38 L N -0.575 120.660 121.223 0.020 0.000 2.083 38 L HA -0.136 4.204 4.340 -0.000 0.000 0.209 38 L C 2.178 178.976 176.870 -0.120 0.000 1.083 38 L CA 1.344 56.152 54.840 -0.054 0.000 0.752 38 L CB -0.922 41.088 42.059 -0.082 0.000 0.899 38 L HN 0.022 nan 8.230 nan 0.000 0.433 39 V N -0.678 119.099 119.914 -0.228 0.000 2.332 39 V HA -0.326 3.794 4.120 -0.000 0.000 0.248 39 V C 2.441 178.481 176.094 -0.089 0.000 1.055 39 V CA 2.250 64.421 62.300 -0.214 0.000 1.038 39 V CB -1.191 30.446 31.823 -0.309 0.000 0.651 39 V HN 0.549 nan 8.190 nan 0.000 0.450 40 T N 0.432 114.968 114.554 -0.029 0.000 2.708 40 T HA -0.143 4.207 4.350 -0.000 0.000 0.266 40 T C 2.104 176.804 174.700 -0.001 0.000 1.037 40 T CA 1.567 63.676 62.100 0.015 0.000 1.146 40 T CB -0.522 68.400 68.868 0.091 0.000 0.865 40 T HN 0.564 nan 8.240 nan 0.000 0.435 41 A N 1.848 124.668 122.820 -0.000 0.000 1.865 41 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 41 A C 2.591 180.167 177.584 -0.014 0.000 1.191 41 A CA 2.320 54.351 52.037 -0.009 0.000 0.623 41 A CB -1.476 17.520 19.000 -0.005 0.000 0.826 41 A HN 0.505 nan 8.150 nan 0.000 0.444 42 T N -0.164 114.375 114.554 -0.027 0.000 2.720 42 T HA -0.137 4.213 4.350 -0.000 0.000 0.268 42 T C 1.975 176.660 174.700 -0.024 0.000 1.037 42 T CA 1.901 63.983 62.100 -0.030 0.000 1.144 42 T CB -0.723 68.116 68.868 -0.048 0.000 0.864 42 T HN 0.568 nan 8.240 nan 0.000 0.444 43 T N 2.240 116.778 114.554 -0.027 0.000 2.652 43 T HA -0.146 4.204 4.350 -0.000 0.000 0.267 43 T C 2.322 177.019 174.700 -0.005 0.000 1.039 43 T CA 1.890 63.980 62.100 -0.017 0.000 1.153 43 T CB -0.847 68.011 68.868 -0.016 0.000 0.863 43 T HN 0.474 nan 8.240 nan 0.000 0.428 44 T N 1.830 116.382 114.554 -0.003 0.000 2.746 44 T HA -0.065 4.285 4.350 -0.000 0.000 0.267 44 T C 2.186 176.895 174.700 0.014 0.000 1.039 44 T CA 0.851 62.953 62.100 0.002 0.000 1.142 44 T CB -0.643 68.222 68.868 -0.005 0.000 0.866 44 T HN 0.149 nan 8.240 nan 0.000 0.444 45 V N 1.584 121.506 119.914 0.013 0.000 2.332 45 V HA -0.128 3.992 4.120 -0.000 0.000 0.248 45 V C 2.876 179.004 176.094 0.056 0.000 1.055 45 V CA 2.066 64.384 62.300 0.030 0.000 1.038 45 V CB -1.335 30.499 31.823 0.017 0.000 0.651 45 V HN 0.624 nan 8.190 nan 0.000 0.450 46 G N -0.635 108.182 108.800 0.028 0.000 2.402 46 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.216 46 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.216 46 G C 1.656 176.599 174.900 0.072 0.000 1.162 46 G CA 1.122 46.236 45.100 0.024 0.000 0.777 46 G HN 0.386 nan 8.290 nan 0.000 0.539 47 V N 1.469 121.413 119.914 0.050 0.000 2.427 47 V HA -0.073 4.047 4.120 -0.000 0.000 0.248 47 V C 3.295 179.428 176.094 0.064 0.000 1.051 47 V CA 1.842 64.172 62.300 0.050 0.000 1.048 47 V CB -0.665 31.171 31.823 0.021 0.000 0.666 47 V HN 0.460 nan 8.190 nan 0.000 0.456 48 A N -0.728 122.129 122.820 0.062 0.000 1.933 48 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 48 A C 2.155 179.779 177.584 0.067 0.000 1.175 48 A CA 2.073 54.139 52.037 0.048 0.000 0.628 48 A CB -0.767 18.254 19.000 0.035 0.000 0.814 48 A HN 0.640 nan 8.150 nan 0.000 0.444 49 Y N 0.718 121.014 120.300 -0.008 0.000 2.097 49 Y HA -0.145 4.405 4.550 -0.000 0.000 0.282 49 Y C 2.643 178.543 175.900 -0.001 0.000 1.152 49 Y CA 1.473 59.571 58.100 -0.004 0.000 1.136 49 Y CB -0.653 37.805 38.460 -0.003 0.000 0.975 49 Y HN 0.302 nan 8.280 nan 0.000 0.498 50 A N 0.485 123.477 122.820 0.286 0.000 1.873 50 A HA -0.075 4.245 4.320 -0.000 0.000 0.215 50 A C 2.438 180.055 177.584 0.056 0.000 1.186 50 A CA 2.019 54.172 52.037 0.194 0.000 0.616 50 A CB -1.569 17.523 19.000 0.153 0.000 0.823 50 A HN 0.623 nan 8.150 nan 0.000 0.442 51 A N 0.081 122.918 122.820 0.028 0.000 1.933 51 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 51 A C 2.055 179.618 177.584 -0.034 0.000 1.175 51 A CA 2.321 54.352 52.037 -0.011 0.000 0.628 51 A CB -0.462 18.528 19.000 -0.016 0.000 0.814 51 A HN 0.570 nan 8.150 nan 0.000 0.444 52 K N 0.437 120.806 120.400 -0.052 0.000 2.020 52 K HA -0.219 4.101 4.320 -0.000 0.000 0.212 52 K C 1.657 178.210 176.600 -0.079 0.000 1.050 52 K CA 2.309 58.548 56.287 -0.080 0.000 0.929 52 K CB -0.546 31.879 32.500 -0.125 0.000 0.714 52 K HN 0.534 nan 8.250 nan 0.000 0.443 53 N N -0.423 118.212 118.700 -0.109 0.000 2.043 53 N HA -0.155 4.585 4.740 -0.000 0.000 0.193 53 N C 1.593 177.114 175.510 0.017 0.000 1.037 53 N CA 2.072 55.077 53.050 -0.074 0.000 0.851 53 N CB -0.105 38.326 38.487 -0.093 0.000 1.027 53 N HN 0.075 nan 8.380 nan 0.000 0.422 54 V N -0.207 119.734 119.914 0.046 0.000 2.358 54 V HA -0.147 3.973 4.120 -0.000 0.000 0.246 54 V C 2.168 178.346 176.094 0.139 0.000 1.047 54 V CA 1.228 63.603 62.300 0.127 0.000 1.035 54 V CB -0.830 31.030 31.823 0.061 0.000 0.658 54 V HN 0.129 nan 8.190 nan 0.000 0.452 55 V N 0.664 120.588 119.914 0.017 0.000 2.343 55 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 55 V C 2.680 178.814 176.094 0.067 0.000 1.051 55 V CA 2.469 64.770 62.300 0.002 0.000 1.036 55 V CB -0.695 31.103 31.823 -0.041 0.000 0.654 55 V HN 0.595 nan 8.190 nan 0.000 0.451 56 S N -0.757 114.968 115.700 0.042 0.000 2.368 56 S HA -0.266 4.204 4.470 -0.000 0.000 0.224 56 S C 1.972 176.608 174.600 0.059 0.000 1.029 56 S CA 1.511 59.729 58.200 0.030 0.000 0.988 56 S CB -0.318 62.875 63.200 -0.012 0.000 0.838 56 S HN 0.644 nan 8.310 nan 0.000 0.462 57 Q N -0.234 119.622 119.800 0.094 0.000 2.124 57 Q HA -0.044 4.296 4.340 -0.000 0.000 0.202 57 Q C 1.702 177.736 176.000 0.058 0.000 0.977 57 Q CA 1.381 57.226 55.803 0.070 0.000 0.850 57 Q CB -0.250 28.535 28.738 0.078 0.000 0.901 57 Q HN 0.477 nan 8.270 nan 0.000 0.429 58 F N -0.813 119.123 119.950 -0.023 0.000 2.259 58 F HA -0.155 4.372 4.527 -0.000 0.000 0.298 58 F C 2.125 177.911 175.800 -0.023 0.000 1.088 58 F CA 0.586 58.573 58.000 -0.021 0.000 1.358 58 F CB -0.295 38.694 39.000 -0.019 0.000 1.040 58 F HN -0.112 nan 8.300 nan 0.000 0.505 59 V N -1.242 118.765 119.914 0.155 0.000 2.307 59 V HA -0.262 3.858 4.120 -0.000 0.000 0.245 59 V C 2.347 178.456 176.094 0.024 0.000 1.045 59 V CA 2.134 64.475 62.300 0.069 0.000 1.024 59 V CB -0.695 31.154 31.823 0.043 0.000 0.651 59 V HN 0.254 nan 8.190 nan 0.000 0.449 60 S N 0.437 116.143 115.700 0.010 0.000 2.399 60 S HA -0.164 4.306 4.470 -0.000 0.000 0.231 60 S C 2.077 176.655 174.600 -0.038 0.000 1.022 60 S CA 1.514 59.703 58.200 -0.018 0.000 0.983 60 S CB -0.352 62.834 63.200 -0.023 0.000 0.803 60 S HN 0.812 nan 8.310 nan 0.000 0.480 61 S N 0.467 116.134 115.700 -0.055 0.000 2.584 61 S HA 0.071 4.541 4.470 -0.000 0.000 0.240 61 S C 1.388 175.954 174.600 -0.057 0.000 0.975 61 S CA 0.700 58.850 58.200 -0.085 0.000 0.949 61 S CB -0.347 62.757 63.200 -0.161 0.000 0.761 61 S HN 0.466 nan 8.310 nan 0.000 0.536 62 M N 0.777 120.357 119.600 -0.034 0.000 2.538 62 M HA 0.114 4.594 4.480 -0.000 0.000 0.259 62 M C 2.236 178.517 176.300 -0.032 0.000 1.217 62 M CA 0.705 55.989 55.300 -0.027 0.000 1.131 62 M CB 0.251 32.846 32.600 -0.009 0.000 1.382 62 M HN 0.519 nan 8.290 nan 0.000 0.520 63 S N 0.516 116.197 115.700 -0.032 0.000 2.395 63 S HA 0.174 4.644 4.470 -0.000 0.000 0.225 63 S C 1.533 176.106 174.600 -0.044 0.000 1.027 63 S CA 0.646 58.824 58.200 -0.035 0.000 0.965 63 S CB -0.090 63.092 63.200 -0.030 0.000 0.812 63 S HN 0.368 nan 8.310 nan 0.000 0.482 64 A N 0.712 123.504 122.820 -0.047 0.000 2.336 64 A HA 0.743 5.063 4.320 -0.000 0.000 0.212 64 A C 0.701 178.251 177.584 -0.055 0.000 2.317 64 A CA 0.450 52.455 52.037 -0.052 0.000 1.564 64 A CB -0.255 18.715 19.000 -0.049 0.000 1.096 64 A HN 1.237 nan 8.150 nan 0.000 0.441 65 S N -2.082 113.586 115.700 -0.053 0.000 3.581 65 S HA 0.072 4.542 4.470 -0.000 0.000 0.763 65 S C 0.707 175.276 174.600 -0.051 0.000 0.502 65 S CA 0.704 58.873 58.200 -0.052 0.000 1.470 65 S CB -1.370 61.798 63.200 -0.052 0.000 0.924 65 S HN 2.174 nan 8.310 nan 0.000 1.062 66 A N 4.042 126.834 122.820 -0.046 0.000 1.971 66 A HA -0.247 4.073 4.320 -0.000 0.000 0.222 66 A C 1.979 179.538 177.584 -0.042 0.000 1.182 66 A CA 2.418 54.430 52.037 -0.042 0.000 0.649 66 A CB -0.680 18.298 19.000 -0.036 0.000 0.818 66 A HN 1.108 nan 8.150 nan 0.000 0.458 67 D N -0.585 119.790 120.400 -0.042 0.000 2.224 67 D HA -0.069 4.571 4.640 -0.000 0.000 0.205 67 D C 1.689 177.960 176.300 -0.048 0.000 0.965 67 D CA 1.509 55.486 54.000 -0.040 0.000 0.852 67 D CB -0.415 40.363 40.800 -0.036 0.000 0.947 67 D HN 0.319 nan 8.370 nan 0.000 0.494 68 V N 1.146 121.025 119.914 -0.058 0.000 2.535 68 V HA -0.086 4.034 4.120 -0.000 0.000 0.246 68 V C 2.749 178.790 176.094 -0.088 0.000 1.045 68 V CA 0.486 62.742 62.300 -0.074 0.000 1.058 68 V CB -0.325 31.453 31.823 -0.076 0.000 0.689 68 V HN 0.201 nan 8.190 nan 0.000 0.461 69 L N 0.311 121.488 121.223 -0.077 0.000 2.191 69 L HA -0.115 4.225 4.340 -0.000 0.000 0.212 69 L C 2.501 179.329 176.870 -0.071 0.000 1.103 69 L CA 1.591 56.383 54.840 -0.079 0.000 0.769 69 L CB -0.557 41.465 42.059 -0.063 0.000 0.908 69 L HN 0.419 nan 8.230 nan 0.000 0.438 70 A N -1.161 121.626 122.820 -0.056 0.000 2.123 70 A HA -0.050 4.270 4.320 -0.000 0.000 0.214 70 A C 1.873 179.433 177.584 -0.040 0.000 1.152 70 A CA 0.554 52.567 52.037 -0.040 0.000 0.728 70 A CB -0.060 18.923 19.000 -0.029 0.000 0.814 70 A HN 0.282 nan 8.150 nan 0.000 0.464 71 M N -0.314 119.249 119.600 -0.062 0.000 2.505 71 M HA 0.135 4.615 4.480 -0.000 0.000 0.230 71 M C 1.691 177.906 176.300 -0.141 0.000 1.153 71 M CA 0.443 55.703 55.300 -0.068 0.000 0.997 71 M CB -0.710 31.850 32.600 -0.067 0.000 1.606 71 M HN 0.415 nan 8.290 nan 0.000 0.481 72 S N 1.254 116.860 115.700 -0.157 0.000 2.402 72 S HA -0.003 4.467 4.470 -0.000 0.000 0.229 72 S C 0.675 175.165 174.600 -0.185 0.000 1.021 72 S CA 1.045 59.084 58.200 -0.269 0.000 0.974 72 S CB 0.249 63.342 63.200 -0.178 0.000 0.800 72 S HN 0.435 nan 8.310 nan 0.000 0.484 73 K N 0.741 121.171 120.400 0.051 0.000 2.394 73 K HA 0.529 4.849 4.320 -0.000 0.000 0.260 73 K C -1.392 175.351 176.600 0.238 0.000 0.967 73 K CA -0.314 56.143 56.287 0.283 0.000 0.855 73 K CB 1.921 34.514 32.500 0.155 0.000 1.101 73 K HN 0.126 nan 8.250 nan 0.000 0.433 74 I N 1.334 122.145 120.570 0.402 0.000 2.740 74 I HA 0.193 4.363 4.170 -0.000 0.000 0.303 74 I C -0.622 175.541 176.117 0.077 0.000 1.044 74 I CA -0.614 60.839 61.300 0.255 0.000 1.064 74 I CB 2.069 40.287 38.000 0.363 0.000 1.249 74 I HN 0.529 nan 8.210 nan 0.000 0.433 75 E N 5.324 125.523 120.200 -0.002 0.000 2.197 75 E HA 0.604 4.954 4.350 -0.000 0.000 0.281 75 E C -1.390 175.027 176.600 -0.305 0.000 0.995 75 E CA -0.583 55.744 56.400 -0.121 0.000 0.808 75 E CB 1.224 30.878 29.700 -0.078 0.000 1.093 75 E HN 0.416 nan 8.360 nan 0.000 0.394 76 I N 0.291 120.657 120.570 -0.341 0.000 2.828 76 I HA 0.485 4.655 4.170 -0.000 0.000 0.302 76 I C -0.715 175.228 176.117 -0.290 0.000 1.101 76 I CA -1.031 59.993 61.300 -0.461 0.000 1.031 76 I CB 1.691 39.424 38.000 -0.446 0.000 1.231 76 I HN 0.082 nan 8.210 nan 0.000 0.427 77 K N 3.399 123.653 120.400 -0.243 0.000 2.276 77 K HA 0.412 4.731 4.320 -0.000 0.000 0.283 77 K C 0.153 176.661 176.600 -0.154 0.000 1.044 77 K CA -0.205 55.992 56.287 -0.151 0.000 0.944 77 K CB 1.484 33.938 32.500 -0.077 0.000 1.012 77 K HN 0.727 nan 8.250 nan 0.000 0.472 78 L N 1.906 122.994 121.223 -0.225 0.000 2.592 78 L HA 0.004 4.344 4.340 -0.000 0.000 0.227 78 L C 1.320 178.100 176.870 -0.149 0.000 1.127 78 L CA 0.427 55.016 54.840 -0.418 0.000 0.884 78 L CB 0.296 41.966 42.059 -0.648 0.000 1.065 78 L HN 0.496 nan 8.230 nan 0.000 0.457 79 S N -1.602 114.082 115.700 -0.026 0.000 2.520 79 S HA -0.009 4.461 4.470 -0.000 0.000 0.219 79 S C 1.163 175.823 174.600 0.101 0.000 1.028 79 S CA -0.114 58.123 58.200 0.061 0.000 0.921 79 S CB 0.339 63.555 63.200 0.026 0.000 0.844 79 S HN 0.305 nan 8.310 nan 0.000 0.495 80 D N 1.298 121.750 120.400 0.087 0.000 2.144 80 D HA 0.047 4.687 4.640 -0.000 0.000 0.200 80 D C -0.109 176.275 176.300 0.139 0.000 0.978 80 D CA 0.851 54.911 54.000 0.100 0.000 0.833 80 D CB 0.103 40.953 40.800 0.083 0.000 0.961 80 D HN 0.296 nan 8.370 nan 0.000 0.470 81 I N 1.525 122.215 120.570 0.200 0.000 2.336 81 I HA 0.289 4.459 4.170 -0.000 0.000 0.292 81 I C -1.828 174.437 176.117 0.246 0.000 0.991 81 I CA -1.886 59.543 61.300 0.216 0.000 1.227 81 I CB 1.460 39.609 38.000 0.249 0.000 1.366 81 I HN -0.105 nan 8.210 nan 0.000 0.466 82 P HA 0.244 nan 4.420 nan 0.000 0.302 82 P C -0.802 176.540 177.300 0.070 0.000 1.307 82 P CA -0.685 62.495 63.100 0.134 0.000 0.754 82 P CB 0.419 32.156 31.700 0.061 0.000 1.298 83 E N -0.849 119.296 120.200 -0.092 0.000 2.366 83 E HA 0.335 4.685 4.350 -0.000 0.000 0.266 83 E C 0.975 177.483 176.600 -0.154 0.000 1.015 83 E CA 0.687 56.923 56.400 -0.273 0.000 0.906 83 E CB -0.374 29.117 29.700 -0.349 0.000 0.979 83 E HN 0.763 nan 8.360 nan 0.000 0.443 84 G N 3.493 112.204 108.800 -0.149 0.000 2.383 84 G HA2 -0.297 3.662 3.960 -0.000 0.000 0.229 84 G HA3 -0.297 3.662 3.960 -0.000 0.000 0.229 84 G C 0.416 175.260 174.900 -0.093 0.000 1.089 84 G CA -0.157 44.871 45.100 -0.120 0.000 0.640 84 G HN 0.437 nan 8.290 nan 0.000 0.510 85 K N 1.168 121.538 120.400 -0.049 0.000 2.380 85 K HA 0.296 4.616 4.320 -0.000 0.000 0.267 85 K C -0.101 176.502 176.600 0.005 0.000 0.990 85 K CA 0.142 56.418 56.287 -0.019 0.000 0.946 85 K CB 0.239 32.752 32.500 0.022 0.000 0.937 85 K HN 0.412 nan 8.250 nan 0.000 0.491 86 N N 0.950 119.655 118.700 0.009 0.000 2.370 86 N HA 0.325 5.065 4.740 -0.000 0.000 0.303 86 N C -0.919 174.703 175.510 0.186 0.000 1.103 86 N CA -0.436 52.652 53.050 0.064 0.000 0.848 86 N CB 1.503 39.919 38.487 -0.118 0.000 1.235 86 N HN 0.318 nan 8.380 nan 0.000 0.496 87 M N 1.725 121.507 119.600 0.303 0.000 2.528 87 M HA 0.612 5.092 4.480 -0.000 0.000 0.321 87 M C -1.348 175.195 176.300 0.405 0.000 1.153 87 M CA -0.809 54.683 55.300 0.319 0.000 0.951 87 M CB 1.639 34.405 32.600 0.276 0.000 1.705 87 M HN 0.615 nan 8.290 nan 0.000 0.451 88 A N 4.275 127.291 122.820 0.328 0.000 2.256 88 A HA 0.725 5.045 4.320 -0.000 0.000 0.317 88 A C -1.629 176.100 177.584 0.240 0.000 1.318 88 A CA -0.266 51.913 52.037 0.238 0.000 0.894 88 A CB 0.055 19.151 19.000 0.160 0.000 1.165 88 A HN 0.757 nan 8.150 nan 0.000 0.525 89 F N 1.009 120.982 119.950 0.039 0.000 2.596 89 F HA 0.383 4.910 4.527 -0.000 0.000 0.311 89 F C 0.116 175.939 175.800 0.038 0.000 1.116 89 F CA -0.467 57.559 58.000 0.044 0.000 0.957 89 F CB 2.333 41.371 39.000 0.063 0.000 1.250 89 F HN 0.481 nan 8.300 nan 0.000 0.444 90 K N 3.904 124.374 120.400 0.118 0.000 2.250 90 K HA 0.133 4.453 4.320 -0.000 0.000 0.285 90 K C -1.515 175.226 176.600 0.234 0.000 1.097 90 K CA -0.264 56.084 56.287 0.101 0.000 0.913 90 K CB 0.533 33.020 32.500 -0.021 0.000 1.179 90 K HN 0.579 nan 8.250 nan 0.000 0.462 91 W N 4.615 125.937 121.300 0.037 0.000 2.471 91 W HA 0.247 4.907 4.660 -0.000 0.000 0.318 91 W C 0.187 176.693 176.519 -0.021 0.000 1.034 91 W CA -0.551 56.806 57.345 0.019 0.000 1.224 91 W CB 0.695 30.161 29.460 0.011 0.000 1.335 91 W HN 0.735 nan 8.180 nan 0.000 0.452 92 R N 3.516 123.624 120.500 -0.654 0.000 4.010 92 R HA -0.272 4.068 4.340 -0.000 0.000 0.409 92 R C 1.159 177.280 176.300 -0.299 0.000 1.120 92 R CA 1.866 57.584 56.100 -0.636 0.000 1.244 92 R CB -1.556 28.148 30.300 -0.994 0.000 1.799 92 R HN 1.244 nan 8.270 nan 0.000 0.559 93 G N -0.887 107.811 108.800 -0.171 0.000 2.799 93 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.200 93 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.200 93 G C -0.369 174.491 174.900 -0.067 0.000 1.206 93 G CA -0.007 45.030 45.100 -0.106 0.000 0.827 93 G HN 0.048 nan 8.290 nan 0.000 0.511 94 K N 2.242 122.607 120.400 -0.059 0.000 2.234 94 K HA 0.492 4.812 4.320 -0.000 0.000 0.282 94 K C -2.536 174.053 176.600 -0.018 0.000 1.039 94 K CA -1.821 54.443 56.287 -0.039 0.000 0.928 94 K CB 1.326 33.805 32.500 -0.035 0.000 1.039 94 K HN 0.137 nan 8.250 nan 0.000 0.470 95 P HA -0.057 nan 4.420 nan 0.000 0.261 95 P C -0.482 176.691 177.300 -0.213 0.000 1.173 95 P CA -0.097 62.885 63.100 -0.197 0.000 0.760 95 P CB 0.326 31.786 31.700 -0.400 0.000 0.783 96 L N 4.947 126.119 121.223 -0.085 0.000 2.264 96 L HA 0.476 4.816 4.340 -0.000 0.000 0.289 96 L C -1.017 175.849 176.870 -0.006 0.000 1.044 96 L CA -0.148 54.684 54.840 -0.012 0.000 0.807 96 L CB -0.089 42.027 42.059 0.096 0.000 1.192 96 L HN 0.106 nan 8.230 nan 0.000 0.425 97 F N 4.979 124.984 119.950 0.092 0.000 2.411 97 F HA 0.469 4.996 4.527 -0.000 0.000 0.352 97 F C -0.185 175.693 175.800 0.131 0.000 1.123 97 F CA -0.850 57.230 58.000 0.134 0.000 1.044 97 F CB 1.766 40.865 39.000 0.166 0.000 1.135 97 F HN 0.078 nan 8.300 nan 0.000 0.461 98 V N 4.976 125.120 119.914 0.383 0.000 2.293 98 V HA 0.460 4.580 4.120 -0.000 0.000 0.275 98 V C 0.024 176.274 176.094 0.261 0.000 1.021 98 V CA -0.891 61.589 62.300 0.300 0.000 0.815 98 V CB 1.043 33.030 31.823 0.274 0.000 1.025 98 V HN 0.621 nan 8.190 nan 0.000 0.448 99 R N 2.498 123.125 120.500 0.211 0.000 2.338 99 R HA 0.414 4.754 4.340 -0.000 0.000 0.317 99 R C -0.697 175.573 176.300 -0.050 0.000 0.968 99 R CA -0.618 55.533 56.100 0.084 0.000 0.849 99 R CB 1.009 31.370 30.300 0.102 0.000 1.128 99 R HN 0.876 nan 8.270 nan 0.000 0.448 100 H N 4.013 122.875 119.070 -0.347 0.000 2.604 100 H HA 0.221 4.776 4.556 -0.000 0.000 0.306 100 H C -0.370 174.716 175.328 -0.404 0.000 1.075 100 H CA -0.588 55.043 56.048 -0.695 0.000 1.357 100 H CB 0.694 29.953 29.762 -0.838 0.000 1.426 100 H HN 0.277 nan 8.280 nan 0.000 0.470 101 R N 3.549 123.947 120.500 -0.169 0.000 2.202 101 R HA 0.079 4.419 4.340 -0.000 0.000 0.334 101 R C 0.047 176.209 176.300 -0.230 0.000 1.036 101 R CA -0.238 55.771 56.100 -0.151 0.000 0.878 101 R CB 1.317 31.576 30.300 -0.068 0.000 1.067 101 R HN 0.549 nan 8.270 nan 0.000 0.457 102 T N 0.664 115.081 114.554 -0.229 0.000 2.847 102 T HA 0.091 4.441 4.350 -0.000 0.000 0.279 102 T C 1.456 176.076 174.700 -0.133 0.000 0.984 102 T CA -0.491 61.475 62.100 -0.223 0.000 0.988 102 T CB 0.966 69.706 68.868 -0.213 0.000 1.040 102 T HN 0.458 nan 8.240 nan 0.000 0.528 103 K N 0.841 121.173 120.400 -0.113 0.000 2.211 103 K HA -0.045 4.274 4.320 -0.000 0.000 0.204 103 K C 1.506 178.071 176.600 -0.058 0.000 1.047 103 K CA 1.185 57.428 56.287 -0.073 0.000 0.935 103 K CB -0.043 32.419 32.500 -0.063 0.000 0.728 103 K HN 0.472 nan 8.250 nan 0.000 0.452 104 K N 0.422 120.783 120.400 -0.066 0.000 2.520 104 K HA 0.012 4.332 4.320 -0.000 0.000 0.205 104 K C 0.625 177.195 176.600 -0.049 0.000 1.035 104 K CA 0.192 56.447 56.287 -0.054 0.000 1.188 104 K CB 0.371 32.838 32.500 -0.056 0.000 0.894 104 K HN 0.124 nan 8.250 nan 0.000 0.497 105 E N -1.109 119.062 120.200 -0.049 0.000 2.661 105 E HA 0.076 4.426 4.350 -0.000 0.000 0.202 105 E C 1.283 177.872 176.600 -0.019 0.000 0.911 105 E CA 0.078 56.456 56.400 -0.037 0.000 1.581 105 E CB 0.303 29.972 29.700 -0.051 0.000 1.667 105 E HN 0.097 nan 8.360 nan 0.000 0.911 106 I N 2.443 122.999 120.570 -0.024 0.000 2.226 106 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 106 I C 1.689 177.808 176.117 0.003 0.000 1.100 106 I CA 1.401 62.696 61.300 -0.008 0.000 1.374 106 I CB -0.113 37.878 38.000 -0.015 0.000 1.057 106 I HN 0.057 nan 8.210 nan 0.000 0.413 107 D N 0.278 120.676 120.400 -0.003 0.000 2.264 107 D HA -0.173 4.467 4.640 -0.000 0.000 0.208 107 D C 2.087 178.392 176.300 0.008 0.000 0.966 107 D CA 0.935 54.937 54.000 0.003 0.000 0.864 107 D CB -0.164 40.634 40.800 -0.003 0.000 0.933 107 D HN 0.540 nan 8.370 nan 0.000 0.499 108 Q N 0.392 120.197 119.800 0.008 0.000 2.119 108 Q HA -0.117 4.223 4.340 -0.000 0.000 0.201 108 Q C 1.938 177.954 176.000 0.028 0.000 0.972 108 Q CA 0.783 56.595 55.803 0.015 0.000 0.847 108 Q CB 0.187 28.933 28.738 0.013 0.000 0.903 108 Q HN 0.251 nan 8.270 nan 0.000 0.433 109 E N 0.355 120.574 120.200 0.032 0.000 2.107 109 E HA -0.093 4.257 4.350 -0.000 0.000 0.191 109 E C 1.732 178.351 176.600 0.032 0.000 0.982 109 E CA 1.007 57.432 56.400 0.042 0.000 0.809 109 E CB -0.084 29.647 29.700 0.051 0.000 0.756 109 E HN 0.295 nan 8.360 nan 0.000 0.459 110 A N 0.941 123.779 122.820 0.030 0.000 2.206 110 A HA 0.173 4.493 4.320 -0.000 0.000 0.211 110 A C 2.172 179.769 177.584 0.020 0.000 1.158 110 A CA 1.148 53.204 52.037 0.033 0.000 0.761 110 A CB -0.148 18.878 19.000 0.042 0.000 0.801 110 A HN 0.208 nan 8.150 nan 0.000 0.473 111 A N -0.467 122.362 122.820 0.016 0.000 2.030 111 A HA 0.347 4.667 4.320 -0.000 0.000 0.215 111 A C 0.930 178.516 177.584 0.004 0.000 1.164 111 A CA 0.401 52.445 52.037 0.011 0.000 0.697 111 A CB -0.357 18.651 19.000 0.013 0.000 0.827 111 A HN 0.266 nan 8.150 nan 0.000 0.457 112 V N 2.426 122.342 119.914 0.003 0.000 2.529 112 V HA 0.045 4.165 4.120 -0.000 0.000 0.292 112 V C 0.507 176.578 176.094 -0.038 0.000 1.028 112 V CA -0.517 61.779 62.300 -0.005 0.000 1.074 112 V CB 0.338 32.166 31.823 0.009 0.000 0.958 112 V HN 0.443 nan 8.190 nan 0.000 0.481 113 E N 2.729 122.908 120.200 -0.035 0.000 2.438 113 E HA 0.030 4.380 4.350 -0.000 0.000 0.261 113 E C 1.038 177.583 176.600 -0.092 0.000 1.103 113 E CA -0.079 56.289 56.400 -0.052 0.000 0.959 113 E CB 1.224 30.908 29.700 -0.027 0.000 0.958 113 E HN 0.468 nan 8.360 nan 0.000 0.447 114 V N 1.190 121.038 119.914 -0.111 0.000 2.283 114 V HA -0.185 3.935 4.120 -0.000 0.000 0.243 114 V C 1.599 177.653 176.094 -0.067 0.000 1.039 114 V CA 2.040 64.250 62.300 -0.150 0.000 1.016 114 V CB -0.474 31.289 31.823 -0.100 0.000 0.650 114 V HN 0.673 nan 8.190 nan 0.000 0.449 115 S N -0.554 115.128 115.700 -0.031 0.000 3.149 115 S HA 0.228 4.698 4.470 -0.000 0.000 0.228 115 S C 0.906 175.496 174.600 -0.017 0.000 1.393 115 S CA -0.315 57.877 58.200 -0.014 0.000 1.224 115 S CB 0.401 63.601 63.200 -0.000 0.000 1.112 115 S HN 0.477 nan 8.310 nan 0.000 0.502 116 Q N 0.133 119.917 119.800 -0.025 0.000 2.580 116 Q HA 0.387 4.727 4.340 -0.000 0.000 0.239 116 Q C 0.454 176.438 176.000 -0.027 0.000 0.873 116 Q CA 0.187 55.974 55.803 -0.026 0.000 0.951 116 Q CB 0.076 28.796 28.738 -0.031 0.000 1.172 116 Q HN 0.548 nan 8.270 nan 0.000 0.616 117 L N 0.766 121.975 121.223 -0.024 0.000 2.475 117 L HA 0.062 4.402 4.340 -0.000 0.000 0.250 117 L C 1.787 178.654 176.870 -0.006 0.000 1.224 117 L CA 0.268 55.098 54.840 -0.016 0.000 0.821 117 L CB 0.425 42.482 42.059 -0.002 0.000 1.141 117 L HN -0.054 nan 8.230 nan 0.000 0.494 118 R N -0.412 120.089 120.500 0.001 0.000 2.073 118 R HA -0.057 4.283 4.340 -0.000 0.000 0.234 118 R C -0.468 175.841 176.300 0.015 0.000 1.134 118 R CA 1.303 57.407 56.100 0.007 0.000 0.952 118 R CB -0.153 30.153 30.300 0.011 0.000 0.850 118 R HN 0.581 nan 8.270 nan 0.000 0.433 119 D N 0.467 120.881 120.400 0.023 0.000 2.391 119 D HA 0.186 4.826 4.640 -0.000 0.000 0.245 119 D C -2.565 173.753 176.300 0.030 0.000 1.069 119 D CA -1.711 52.306 54.000 0.028 0.000 0.831 119 D CB 1.537 42.358 40.800 0.035 0.000 1.204 119 D HN -0.051 nan 8.370 nan 0.000 0.503 120 P HA 0.065 nan 4.420 nan 0.000 0.267 120 P C -1.040 176.299 177.300 0.065 0.000 1.328 120 P CA -0.113 63.010 63.100 0.038 0.000 0.990 120 P CB 0.306 32.032 31.700 0.045 0.000 1.168 121 Q N 1.799 121.633 119.800 0.057 0.000 2.274 121 Q HA 0.269 4.609 4.340 -0.000 0.000 0.268 121 Q C -0.122 175.930 176.000 0.085 0.000 1.015 121 Q CA -0.528 55.330 55.803 0.092 0.000 0.775 121 Q CB 1.819 30.602 28.738 0.076 0.000 1.256 121 Q HN 0.520 nan 8.270 nan 0.000 0.442 122 H N 1.133 120.224 119.070 0.035 0.000 2.660 122 H HA -0.009 4.547 4.556 -0.000 0.000 0.374 122 H C 0.236 175.588 175.328 0.040 0.000 1.291 122 H CA 0.584 56.653 56.048 0.034 0.000 1.437 122 H CB 1.188 30.967 29.762 0.029 0.000 1.509 122 H HN 0.779 nan 8.280 nan 0.000 0.614 123 D N 1.097 121.586 120.400 0.148 0.000 2.301 123 D HA -0.061 4.579 4.640 -0.000 0.000 0.206 123 D C 2.051 178.413 176.300 0.103 0.000 0.979 123 D CA 0.279 54.341 54.000 0.105 0.000 0.874 123 D CB 0.574 41.417 40.800 0.073 0.000 0.968 123 D HN 0.344 nan 8.370 nan 0.000 0.510 124 L N 1.049 122.351 121.223 0.132 0.000 2.093 124 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 124 L C 2.207 179.106 176.870 0.048 0.000 1.085 124 L CA 1.321 56.209 54.840 0.079 0.000 0.755 124 L CB -0.294 41.809 42.059 0.074 0.000 0.904 124 L HN 0.043 nan 8.230 nan 0.000 0.435 125 E N -0.893 119.346 120.200 0.064 0.000 2.442 125 E HA -0.111 4.239 4.350 -0.000 0.000 0.195 125 E C 2.089 178.729 176.600 0.067 0.000 1.030 125 E CA 0.408 56.837 56.400 0.048 0.000 0.869 125 E CB -0.150 29.572 29.700 0.038 0.000 0.857 125 E HN 0.242 nan 8.360 nan 0.000 0.505 126 R N 0.637 121.184 120.500 0.078 0.000 2.299 126 R HA 0.122 4.462 4.340 -0.000 0.000 0.197 126 R C -0.244 176.095 176.300 0.064 0.000 0.971 126 R CA 0.605 56.764 56.100 0.098 0.000 1.030 126 R CB 0.467 30.829 30.300 0.103 0.000 0.932 126 R HN 0.238 nan 8.270 nan 0.000 0.477 127 V N -3.228 116.666 119.914 -0.033 0.000 2.789 127 V HA 0.333 4.453 4.120 -0.000 0.000 0.311 127 V C 0.567 176.521 176.094 -0.234 0.000 1.073 127 V CA -1.154 61.018 62.300 -0.212 0.000 0.921 127 V CB 2.195 33.953 31.823 -0.108 0.000 1.009 127 V HN -0.142 nan 8.190 nan 0.000 0.426 128 K N 0.891 121.030 120.400 -0.434 0.000 2.155 128 K HA 0.134 4.454 4.320 -0.000 0.000 0.203 128 K C 0.288 176.839 176.600 -0.082 0.000 1.052 128 K CA 1.113 57.276 56.287 -0.205 0.000 0.948 128 K CB 0.202 32.593 32.500 -0.182 0.000 0.728 128 K HN 0.747 nan 8.250 nan 0.000 0.448 129 K N -0.879 119.479 120.400 -0.071 0.000 2.501 129 K HA 0.207 4.527 4.320 -0.000 0.000 0.252 129 K C -2.357 174.253 176.600 0.016 0.000 0.934 129 K CA -1.588 54.691 56.287 -0.014 0.000 0.797 129 K CB 2.165 34.660 32.500 -0.009 0.000 1.270 129 K HN -0.300 nan 8.250 nan 0.000 0.431 130 P HA -0.163 nan 4.420 nan 0.000 0.226 130 P C 0.323 177.650 177.300 0.045 0.000 1.153 130 P CA 0.788 63.903 63.100 0.025 0.000 0.777 130 P CB 0.282 31.991 31.700 0.014 0.000 0.794 131 E N -1.633 118.620 120.200 0.089 0.000 2.106 131 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 131 E C -0.045 176.600 176.600 0.074 0.000 0.984 131 E CA 0.760 57.237 56.400 0.129 0.000 0.806 131 E CB -0.331 29.515 29.700 0.244 0.000 0.750 131 E HN 0.222 nan 8.360 nan 0.000 0.458 132 W N 0.494 121.823 121.300 0.049 0.000 2.883 132 W HA 0.496 5.156 4.660 -0.000 0.000 0.335 132 W C -1.261 175.285 176.519 0.045 0.000 1.083 132 W CA -0.769 56.603 57.345 0.045 0.000 1.233 132 W CB 2.183 31.652 29.460 0.015 0.000 1.412 132 W HN -0.203 nan 8.180 nan 0.000 0.490 133 V N 6.167 126.230 119.914 0.248 0.000 2.407 133 V HA 0.545 4.665 4.120 -0.000 0.000 0.291 133 V C -0.847 175.404 176.094 0.262 0.000 1.018 133 V CA -0.857 61.567 62.300 0.206 0.000 0.842 133 V CB 0.829 32.734 31.823 0.136 0.000 0.996 133 V HN 0.403 nan 8.190 nan 0.000 0.426 134 I N 7.674 128.415 120.570 0.284 0.000 2.315 134 I HA 0.481 4.651 4.170 -0.000 0.000 0.291 134 I C -0.230 175.972 176.117 0.142 0.000 1.006 134 I CA 0.082 61.512 61.300 0.217 0.000 1.265 134 I CB 1.493 39.602 38.000 0.182 0.000 1.387 134 I HN 0.465 nan 8.210 nan 0.000 0.475 135 L N 6.684 127.973 121.223 0.109 0.000 2.341 135 L HA 0.604 4.944 4.340 -0.000 0.000 0.267 135 L C -0.931 175.955 176.870 0.028 0.000 1.009 135 L CA -0.601 54.283 54.840 0.072 0.000 0.819 135 L CB 1.766 43.900 42.059 0.125 0.000 1.323 135 L HN 0.324 nan 8.230 nan 0.000 0.425 136 I N 1.946 122.505 120.570 -0.018 0.000 2.354 136 I HA 0.303 4.473 4.170 -0.000 0.000 0.292 136 I C 0.987 177.081 176.117 -0.038 0.000 0.989 136 I CA -0.396 60.895 61.300 -0.015 0.000 1.188 136 I CB 1.114 39.122 38.000 0.014 0.000 1.342 136 I HN 0.719 nan 8.210 nan 0.000 0.457 137 G N 6.264 115.014 108.800 -0.083 0.000 3.452 137 G HA2 0.404 4.364 3.960 -0.000 0.000 0.258 137 G HA3 0.404 4.364 3.960 -0.000 0.000 0.258 137 G C 0.069 174.924 174.900 -0.075 0.000 1.305 137 G CA -0.020 45.019 45.100 -0.101 0.000 1.514 137 G HN 0.482 nan 8.290 nan 0.000 0.593 138 V N -2.802 117.075 119.914 -0.062 0.000 2.808 138 V HA 0.509 4.629 4.120 -0.000 0.000 0.308 138 V C 0.175 176.238 176.094 -0.052 0.000 1.099 138 V CA -1.974 60.302 62.300 -0.040 0.000 0.920 138 V CB 0.537 32.342 31.823 -0.031 0.000 1.014 138 V HN 0.108 nan 8.190 nan 0.000 0.425 139 C N 3.961 123.257 119.300 -0.007 0.000 2.676 139 C HA 0.337 4.797 4.460 -0.000 0.000 0.416 139 C C 2.243 177.257 174.990 0.039 0.000 1.299 139 C CA 0.964 60.006 59.018 0.040 0.000 2.048 139 C CB 0.744 28.564 27.740 0.133 0.000 2.713 139 C HN 1.149 nan 8.230 nan 0.000 0.624 140 T N 1.913 116.508 114.554 0.068 0.000 3.035 140 T HA -0.107 4.243 4.350 -0.000 0.000 0.268 140 T C 1.564 176.314 174.700 0.083 0.000 1.109 140 T CA 1.513 63.649 62.100 0.060 0.000 1.119 140 T CB -0.430 68.476 68.868 0.065 0.000 0.900 140 T HN 0.904 nan 8.240 nan 0.000 0.503 141 H N 1.112 120.181 119.070 -0.002 0.000 2.290 141 H HA 0.170 4.726 4.556 -0.000 0.000 0.306 141 H C 1.613 176.902 175.328 -0.065 0.000 1.049 141 H CA 1.261 57.284 56.048 -0.041 0.000 1.288 141 H CB -0.049 29.669 29.762 -0.072 0.000 1.406 141 H HN 0.285 nan 8.280 nan 0.000 0.515 142 L N -1.195 119.939 121.223 -0.148 0.000 2.717 142 L HA 0.271 4.611 4.340 -0.000 0.000 0.239 142 L C 0.458 177.280 176.870 -0.080 0.000 1.086 142 L CA 0.500 55.224 54.840 -0.194 0.000 0.897 142 L CB 1.515 43.437 42.059 -0.229 0.000 1.214 142 L HN 0.633 nan 8.230 nan 0.000 0.508 143 G N 0.645 109.427 108.800 -0.031 0.000 2.858 143 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.272 143 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.272 143 G C -0.688 174.209 174.900 -0.004 0.000 1.003 143 G CA -0.595 44.494 45.100 -0.018 0.000 1.241 143 G HN 0.125 nan 8.290 nan 0.000 0.569 144 c N 1.059 119.668 118.600 0.015 0.000 2.626 144 c HA 0.694 5.264 4.570 -0.000 0.000 0.310 144 c C 0.680 174.795 174.090 0.042 0.000 1.191 144 c CA -0.830 55.516 56.329 0.028 0.000 1.517 144 c CB 1.835 44.369 42.510 0.041 0.000 2.102 144 c HN 0.881 nan 8.230 nan 0.000 0.479 145 V N 4.449 124.393 119.914 0.050 0.000 2.427 145 V HA 0.247 4.367 4.120 -0.000 0.000 0.268 145 V C -2.043 174.149 176.094 0.165 0.000 1.046 145 V CA -0.744 61.615 62.300 0.099 0.000 0.970 145 V CB 0.135 31.998 31.823 0.067 0.000 1.001 145 V HN 0.749 nan 8.190 nan 0.000 0.476 146 P HA 0.431 nan 4.420 nan 0.000 0.282 146 P C -0.297 177.173 177.300 0.284 0.000 1.249 146 P CA -0.627 62.608 63.100 0.224 0.000 0.806 146 P CB 0.757 32.617 31.700 0.267 0.000 0.984 147 I N 1.633 122.317 120.570 0.191 0.000 2.494 147 I HA 0.178 4.348 4.170 -0.000 0.000 0.289 147 I C 0.982 177.186 176.117 0.146 0.000 1.106 147 I CA 0.112 61.515 61.300 0.172 0.000 1.369 147 I CB 0.001 38.097 38.000 0.160 0.000 1.410 147 I HN 0.365 nan 8.210 nan 0.000 0.523 148 A N 5.342 128.173 122.820 0.019 0.000 2.287 148 A HA 0.362 4.682 4.320 -0.000 0.000 0.273 148 A C 1.188 178.650 177.584 -0.205 0.000 1.091 148 A CA -0.224 51.686 52.037 -0.211 0.000 0.817 148 A CB 0.438 19.135 19.000 -0.506 0.000 1.069 148 A HN 0.916 nan 8.150 nan 0.000 0.492 149 N N -0.998 117.499 118.700 -0.338 0.000 1.922 149 N HA -0.268 4.472 4.740 -0.000 0.000 0.219 149 N C 0.788 176.233 175.510 -0.110 0.000 0.931 149 N CA 2.223 55.140 53.050 -0.222 0.000 3.603 149 N CB -1.334 37.048 38.487 -0.176 0.000 0.737 149 N HN 1.227 nan 8.380 nan 0.000 0.353 150 A N 1.554 124.343 122.820 -0.052 0.000 3.135 150 A HA 0.570 4.890 4.320 -0.000 0.000 0.253 150 A C 0.972 178.575 177.584 0.031 0.000 1.638 150 A CA 0.760 52.791 52.037 -0.011 0.000 1.295 150 A CB -0.556 18.446 19.000 0.004 0.000 1.106 150 A HN 0.535 nan 8.150 nan 0.000 0.648 151 G N -1.047 107.775 108.800 0.037 0.000 2.890 151 G HA2 0.435 4.395 3.960 -0.000 0.000 0.189 151 G HA3 0.435 4.395 3.960 -0.000 0.000 0.189 151 G C 0.064 174.999 174.900 0.059 0.000 1.342 151 G CA 0.070 45.236 45.100 0.110 0.000 1.026 151 G HN 0.220 nan 8.290 nan 0.000 0.579 152 D N -1.449 119.030 120.400 0.131 0.000 3.208 152 D HA 0.089 4.729 4.640 -0.000 0.000 0.281 152 D C 1.510 177.732 176.300 -0.130 0.000 1.328 152 D CA 0.193 54.175 54.000 -0.030 0.000 1.102 152 D CB 0.509 41.276 40.800 -0.055 0.000 1.267 152 D HN 0.186 nan 8.370 nan 0.000 0.405 153 F N 0.439 120.402 119.950 0.021 0.000 2.731 153 F HA 0.289 4.816 4.527 -0.000 0.000 0.304 153 F C 1.463 177.294 175.800 0.051 0.000 1.133 153 F CA 0.403 58.402 58.000 -0.001 0.000 1.380 153 F CB 1.128 40.105 39.000 -0.038 0.000 1.079 153 F HN 0.158 nan 8.300 nan 0.000 0.550 154 G N -1.548 107.352 108.800 0.167 0.000 3.732 154 G HA2 0.266 4.226 3.960 -0.000 0.000 0.220 154 G HA3 0.266 4.226 3.960 -0.000 0.000 0.220 154 G C 0.811 175.742 174.900 0.051 0.000 0.903 154 G CA -0.232 44.936 45.100 0.113 0.000 0.896 154 G HN 0.593 nan 8.290 nan 0.000 0.685 155 G N -0.833 107.992 108.800 0.042 0.000 3.753 155 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.196 155 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.196 155 G C 0.064 174.906 174.900 -0.097 0.000 1.538 155 G CA 0.062 45.089 45.100 -0.123 0.000 1.040 155 G HN 0.638 nan 8.290 nan 0.000 0.427 156 Y N 0.474 120.876 120.300 0.169 0.000 2.301 156 Y HA 0.720 5.270 4.550 -0.000 0.000 0.325 156 Y C -0.061 176.036 175.900 0.329 0.000 1.203 156 Y CA -0.244 57.984 58.100 0.213 0.000 1.255 156 Y CB 1.274 39.879 38.460 0.241 0.000 1.232 156 Y HN 0.436 nan 8.280 nan 0.000 0.501 157 Y N 1.500 121.985 120.300 0.309 0.000 2.480 157 Y HA 0.394 4.944 4.550 -0.000 0.000 0.329 157 Y C -1.429 174.550 175.900 0.132 0.000 1.127 157 Y CA -1.829 56.344 58.100 0.123 0.000 1.037 157 Y CB 0.764 39.238 38.460 0.022 0.000 1.320 157 Y HN 0.830 nan 8.280 nan 0.000 0.446 158 C N 9.159 128.063 119.300 -0.659 0.000 2.415 158 C HA 0.511 4.971 4.460 -0.000 0.000 0.369 158 C C -1.480 172.991 174.990 -0.866 0.000 1.279 158 C CA -1.632 57.078 59.018 -0.514 0.000 1.886 158 C CB 0.346 27.971 27.740 -0.192 0.000 2.468 158 C HN 0.743 nan 8.230 nan 0.000 0.553 159 P HA 0.131 nan 4.420 nan 0.000 0.255 159 P C 1.186 178.444 177.300 -0.069 0.000 1.248 159 P CA 0.401 63.369 63.100 -0.221 0.000 0.807 159 P CB -0.076 31.596 31.700 -0.048 0.000 1.150 160 c N -0.359 118.222 118.600 -0.031 0.000 3.083 160 c HA -0.035 4.535 4.570 -0.000 0.000 0.291 160 c C 2.473 176.684 174.090 0.202 0.000 1.277 160 c CA 1.323 57.728 56.329 0.127 0.000 1.748 160 c CB -1.359 41.259 42.510 0.180 0.000 2.149 160 c HN 0.279 nan 8.230 nan 0.000 0.480 161 H N -1.259 117.786 119.070 -0.043 0.000 2.501 161 H HA 0.366 4.922 4.556 -0.000 0.000 0.281 161 H C 0.724 176.024 175.328 -0.046 0.000 0.988 161 H CA 1.137 57.169 56.048 -0.027 0.000 1.232 161 H CB 0.020 29.773 29.762 -0.016 0.000 1.455 161 H HN 0.592 nan 8.280 nan 0.000 0.501 162 G N -0.248 108.561 108.800 0.015 0.000 2.693 162 G HA2 0.269 4.229 3.960 -0.000 0.000 0.290 162 G HA3 0.269 4.229 3.960 -0.000 0.000 0.290 162 G C -1.018 173.820 174.900 -0.104 0.000 1.378 162 G CA -0.391 44.689 45.100 -0.032 0.000 1.120 162 G HN 0.204 nan 8.290 nan 0.000 0.609 163 S N 1.891 117.452 115.700 -0.231 0.000 2.720 163 S HA 0.482 4.952 4.470 -0.000 0.000 0.278 163 S C -0.683 173.651 174.600 -0.443 0.000 1.172 163 S CA -0.750 57.236 58.200 -0.356 0.000 1.019 163 S CB 0.989 63.961 63.200 -0.381 0.000 1.049 163 S HN 0.618 nan 8.310 nan 0.000 0.483 164 H N 3.022 121.917 119.070 -0.292 0.000 2.705 164 H HA 0.350 4.906 4.556 -0.000 0.000 0.291 164 H C -1.095 174.080 175.328 -0.256 0.000 1.085 164 H CA 0.225 56.212 56.048 -0.101 0.000 1.357 164 H CB 0.381 30.136 29.762 -0.011 0.000 1.419 164 H HN 0.490 nan 8.280 nan 0.000 0.462 165 Y N 1.565 122.060 120.300 0.323 0.000 2.509 165 Y HA 0.135 4.685 4.550 -0.000 0.000 0.341 165 Y C 0.655 176.750 175.900 0.326 0.000 1.038 165 Y CA -1.024 57.233 58.100 0.262 0.000 1.089 165 Y CB 1.234 39.811 38.460 0.195 0.000 1.241 165 Y HN 0.582 nan 8.280 nan 0.000 0.468 166 D N 0.055 120.720 120.400 0.443 0.000 2.541 166 D HA 0.509 5.149 4.640 -0.000 0.000 0.276 166 D C 0.986 177.478 176.300 0.320 0.000 1.190 166 D CA -0.347 53.847 54.000 0.322 0.000 1.095 166 D CB 0.289 41.227 40.800 0.231 0.000 1.173 166 D HN 0.474 nan 8.370 nan 0.000 0.604 167 A N -0.662 122.276 122.820 0.197 0.000 2.019 167 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 167 A C 2.068 179.769 177.584 0.195 0.000 1.164 167 A CA 1.950 54.081 52.037 0.157 0.000 0.644 167 A CB -0.866 18.180 19.000 0.076 0.000 0.805 167 A HN 0.346 nan 8.150 nan 0.000 0.449 168 S N -2.221 113.585 115.700 0.177 0.000 2.468 168 S HA 0.380 4.850 4.470 -0.000 0.000 0.226 168 S C 1.073 175.740 174.600 0.112 0.000 1.051 168 S CA 1.301 59.585 58.200 0.141 0.000 0.943 168 S CB 0.060 63.326 63.200 0.109 0.000 0.810 168 S HN 1.816 nan 8.310 nan 0.000 0.509 169 G N 1.773 110.669 108.800 0.159 0.000 2.455 169 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.169 169 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.169 169 G C -0.425 174.593 174.900 0.197 0.000 1.074 169 G CA -0.628 44.523 45.100 0.085 0.000 0.796 169 G HN 0.441 nan 8.290 nan 0.000 0.489 170 R N -0.297 120.382 120.500 0.299 0.000 2.265 170 R HA 0.508 4.848 4.340 -0.000 0.000 0.319 170 R C 0.487 176.961 176.300 0.291 0.000 1.006 170 R CA -1.008 55.249 56.100 0.261 0.000 0.880 170 R CB 1.553 31.936 30.300 0.137 0.000 1.077 170 R HN 0.341 nan 8.270 nan 0.000 0.454 171 I N 3.836 124.550 120.570 0.240 0.000 2.671 171 I HA -0.095 4.075 4.170 -0.000 0.000 0.285 171 I C 0.826 176.891 176.117 -0.087 0.000 1.148 171 I CA 0.674 61.964 61.300 -0.018 0.000 1.386 171 I CB 0.246 38.241 38.000 -0.008 0.000 1.406 171 I HN 0.549 nan 8.210 nan 0.000 0.540 172 R N 5.222 125.620 120.500 -0.171 0.000 2.167 172 R HA 0.268 4.608 4.340 -0.000 0.000 0.201 172 R C 0.184 176.295 176.300 -0.314 0.000 1.024 172 R CA 0.259 56.184 56.100 -0.291 0.000 1.053 172 R CB -0.102 29.888 30.300 -0.517 0.000 0.987 172 R HN 0.468 nan 8.270 nan 0.000 0.493 173 K N -0.582 119.699 120.400 -0.197 0.000 2.550 173 K HA 0.470 4.790 4.320 -0.000 0.000 0.252 173 K C -1.329 175.248 176.600 -0.038 0.000 0.943 173 K CA 0.153 56.387 56.287 -0.088 0.000 0.806 173 K CB 2.345 34.833 32.500 -0.019 0.000 1.289 173 K HN 0.291 nan 8.250 nan 0.000 0.435 174 G N 3.210 111.977 108.800 -0.055 0.000 2.528 174 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.681 174 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.681 174 G C -3.016 171.814 174.900 -0.117 0.000 1.340 174 G CA -1.228 43.827 45.100 -0.076 0.000 0.855 174 G HN 0.358 nan 8.290 nan 0.000 0.649 175 P HA 0.488 nan 4.420 nan 0.000 0.235 175 P C -0.002 177.126 177.300 -0.286 0.000 1.765 175 P CA 0.724 63.718 63.100 -0.177 0.000 1.034 175 P CB 0.405 32.006 31.700 -0.164 0.000 1.984 176 A N 3.241 125.968 122.820 -0.155 0.000 2.343 176 A HA 0.618 4.938 4.320 -0.000 0.000 0.316 176 A C -1.631 175.965 177.584 0.021 0.000 1.104 176 A CA -1.531 50.472 52.037 -0.056 0.000 0.768 176 A CB 1.321 20.323 19.000 0.002 0.000 1.213 176 A HN 0.100 nan 8.150 nan 0.000 0.456 177 P HA 0.075 nan 4.420 nan 0.000 0.217 177 P C 0.082 177.418 177.300 0.059 0.000 1.154 177 P CA 0.876 64.010 63.100 0.058 0.000 0.841 177 P CB 0.198 31.939 31.700 0.069 0.000 0.788 178 L N -0.969 120.302 121.223 0.081 0.000 2.277 178 L HA 0.334 4.674 4.340 -0.000 0.000 0.254 178 L C 0.497 177.440 176.870 0.122 0.000 1.044 178 L CA -1.123 53.765 54.840 0.081 0.000 0.842 178 L CB 1.180 43.274 42.059 0.059 0.000 1.422 178 L HN -0.201 nan 8.230 nan 0.000 0.422 179 N N 0.445 119.207 118.700 0.103 0.000 2.326 179 N HA 0.210 4.950 4.740 -0.000 0.000 0.239 179 N C -0.526 174.987 175.510 0.005 0.000 1.301 179 N CA -0.474 52.640 53.050 0.106 0.000 0.909 179 N CB 0.483 39.017 38.487 0.079 0.000 1.156 179 N HN 0.338 nan 8.380 nan 0.000 0.462 180 L N 0.596 121.730 121.223 -0.149 0.000 2.483 180 L HA -0.000 4.340 4.340 -0.000 0.000 0.276 180 L C 1.216 178.008 176.870 -0.130 0.000 1.213 180 L CA 0.226 54.892 54.840 -0.291 0.000 0.843 180 L CB 0.264 41.993 42.059 -0.549 0.000 1.107 180 L HN 0.361 nan 8.230 nan 0.000 0.487 181 E N 1.521 121.655 120.200 -0.111 0.000 2.384 181 E HA 0.209 4.559 4.350 -0.000 0.000 0.266 181 E C -1.002 175.572 176.600 -0.042 0.000 1.012 181 E CA -0.133 56.238 56.400 -0.049 0.000 0.901 181 E CB 1.185 30.870 29.700 -0.025 0.000 0.967 181 E HN 0.336 nan 8.360 nan 0.000 0.435 182 V N 1.594 121.492 119.914 -0.027 0.000 2.638 182 V HA 0.535 4.655 4.120 -0.000 0.000 0.306 182 V C -2.181 173.822 176.094 -0.153 0.000 1.052 182 V CA -1.787 60.489 62.300 -0.041 0.000 0.885 182 V CB 1.208 33.078 31.823 0.078 0.000 0.999 182 V HN 0.585 nan 8.190 nan 0.000 0.424 183 P HA 0.438 nan 4.420 nan 0.000 0.297 183 P C 0.025 176.893 177.300 -0.719 0.000 1.307 183 P CA -0.339 62.511 63.100 -0.417 0.000 0.773 183 P CB 1.176 32.544 31.700 -0.553 0.000 1.265 184 S N -1.368 114.019 115.700 -0.521 0.000 2.593 184 S HA 0.355 4.825 4.470 -0.000 0.000 0.269 184 S C -1.091 173.126 174.600 -0.637 0.000 1.334 184 S CA -0.240 57.667 58.200 -0.487 0.000 1.015 184 S CB -0.527 62.554 63.200 -0.197 0.000 0.912 184 S HN 0.268 nan 8.310 nan 0.000 0.541 185 Y N 1.361 121.606 120.300 -0.092 0.000 2.391 185 Y HA 0.531 5.081 4.550 -0.000 0.000 0.341 185 Y C -0.010 175.815 175.900 -0.124 0.000 0.965 185 Y CA -0.847 57.169 58.100 -0.140 0.000 1.067 185 Y CB 1.578 40.001 38.460 -0.062 0.000 1.199 185 Y HN 0.761 nan 8.280 nan 0.000 0.450 186 E N 1.569 121.715 120.200 -0.090 0.000 2.375 186 E HA 0.665 5.015 4.350 -0.000 0.000 0.280 186 E C -2.236 174.223 176.600 -0.235 0.000 0.972 186 E CA -0.860 55.500 56.400 -0.066 0.000 0.782 186 E CB 1.902 31.587 29.700 -0.026 0.000 1.229 186 E HN 0.340 nan 8.360 nan 0.000 0.439 187 F N 0.607 120.552 119.950 -0.008 0.000 2.546 187 F HA 0.541 5.068 4.527 -0.000 0.000 0.320 187 F C 0.671 176.451 175.800 -0.033 0.000 1.076 187 F CA -0.390 57.589 58.000 -0.034 0.000 0.928 187 F CB 2.828 41.801 39.000 -0.045 0.000 1.189 187 F HN 0.693 nan 8.300 nan 0.000 0.465 188 T N -1.307 113.368 114.554 0.202 0.000 3.168 188 T HA 0.119 4.469 4.350 -0.000 0.000 0.261 188 T C -0.231 174.519 174.700 0.083 0.000 0.931 188 T CA 0.137 62.297 62.100 0.100 0.000 0.949 188 T CB 0.423 69.317 68.868 0.042 0.000 1.229 188 T HN 0.469 nan 8.240 nan 0.000 0.504 189 S N 0.616 116.383 115.700 0.111 0.000 2.549 189 S HA 0.525 4.995 4.470 -0.000 0.000 0.280 189 S C -0.230 174.418 174.600 0.081 0.000 1.109 189 S CA -0.694 57.539 58.200 0.056 0.000 0.905 189 S CB 2.360 65.570 63.200 0.017 0.000 1.081 189 S HN -0.036 nan 8.310 nan 0.000 0.477 190 D N 0.802 121.182 120.400 -0.034 0.000 2.317 190 D HA -0.044 4.596 4.640 -0.000 0.000 0.211 190 D C 0.704 176.928 176.300 -0.127 0.000 0.966 190 D CA 1.405 55.326 54.000 -0.131 0.000 0.876 190 D CB 0.103 40.802 40.800 -0.168 0.000 0.927 190 D HN 0.847 nan 8.370 nan 0.000 0.519 191 D N -1.701 118.651 120.400 -0.081 0.000 2.389 191 D HA 0.034 4.674 4.640 -0.000 0.000 0.206 191 D C 0.601 176.833 176.300 -0.113 0.000 1.055 191 D CA 0.174 54.113 54.000 -0.102 0.000 0.856 191 D CB 0.390 41.155 40.800 -0.058 0.000 0.957 191 D HN -0.059 nan 8.370 nan 0.000 0.509 192 M N 1.329 120.881 119.600 -0.079 0.000 2.271 192 M HA 0.410 4.890 4.480 -0.000 0.000 0.285 192 M C -1.736 174.503 176.300 -0.103 0.000 1.059 192 M CA -0.816 54.425 55.300 -0.100 0.000 0.940 192 M CB 2.995 35.550 32.600 -0.074 0.000 1.636 192 M HN -0.099 nan 8.290 nan 0.000 0.460 193 V N 5.098 124.901 119.914 -0.185 0.000 2.709 193 V HA 0.609 4.729 4.120 -0.000 0.000 0.308 193 V C -1.247 174.699 176.094 -0.247 0.000 1.062 193 V CA -0.599 61.534 62.300 -0.279 0.000 0.901 193 V CB 2.567 34.092 31.823 -0.496 0.000 1.003 193 V HN 0.759 nan 8.190 nan 0.000 0.425 194 I N 6.461 126.899 120.570 -0.221 0.000 2.321 194 I HA 0.332 4.502 4.170 -0.000 0.000 0.291 194 I C 0.154 176.157 176.117 -0.190 0.000 0.998 194 I CA -0.434 60.771 61.300 -0.158 0.000 1.227 194 I CB 1.721 39.667 38.000 -0.090 0.000 1.368 194 I HN 0.341 nan 8.210 nan 0.000 0.466 195 V N 6.861 126.652 119.914 -0.205 0.000 2.324 195 V HA 0.200 4.320 4.120 -0.000 0.000 0.244 195 V C 1.221 177.282 176.094 -0.055 0.000 1.144 195 V CA -0.273 61.842 62.300 -0.309 0.000 1.158 195 V CB -1.117 30.225 31.823 -0.801 0.000 1.254 195 V HN 0.915 nan 8.190 nan 0.000 0.492 196 G N 0.000 108.751 108.800 -0.082 0.000 5.446 196 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 196 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 196 G CA 0.000 45.100 45.100 0.001 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925